1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid

C18H14F16O8S2 — CID 58616406

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOOO)cc1
InChIInChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38)
InChIKeyXYCHFKYZTJDMOD-UHFFFAOYSA-N
MW726.40 g/mol
LogP6.67
Rot. Bonds18

About 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid (PubChem CID 58616406) has the molecular formula C18H14F16O8S2 and a molecular weight of 726.40 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid
PubChem CID58616406
Molecular FormulaC18H14F16O8S2
Molecular Weight726.40 g/mol
Exact Mass725.99
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOOO)cc1
InChIInChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38)
InChIKeyXYCHFKYZTJDMOD-UHFFFAOYSA-N
XLogP6.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.40
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid (CID 58616406) is 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OCCc1ccc(CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)SOOO)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid?
The InChIKey is XYCHFKYZTJDMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F16O8S2/c19-11(20,13(23,24)17(31,32)43-42-41-35)15(27,28)39-7-5-9-1-3-10(4-2-9)6-8-40-16(29,30)12(21,22)14(25,26)18(33,34)44(36,37)38/h1-4,35H,5-8H2,(H,36,37,38).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid has a molecular weight of 726.40 g/mol, XLogP of 6.67, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-[2-[4-[2-[1,1,2,2,3,3,4,4-octafluoro-4-(trioxidanylsulfanyl)butoxy]ethyl]phenyl]ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 58616406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).